mp-11014-2/K2TeOF4/harm

Harmonic properties

../../_images/fig_bandos_pr16747.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21096.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16746.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216305.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times27364.png

(a) Computation time